N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

• ChemBase ID: 763135
• Molecular Formular: C15H17N3O3S2
• Molecular Mass: 351.44378
• Monoisotopic Mass: 351.07113342
• SMILES: n1c(scc1CNC(=O)CCSc1cc2c(OCCO2)cc1)N
• Canonical SMILES: O=C(NCc1csc(n1)N)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H17N3O3S2/c16-15-18-10(9-23-15)8-17-14(19)3-6-22-11-1-2-12-13(7-11)21-5-4-20-12/h1-2,7,9H,3-6,8H2,(H2,16,18)(H,17,19)
• InChIKey: QUIWTAWVAWRXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4314585
• LogD (pH = 7.4): 1.4622016
• Log P: 1.4626088
• Molar Refractivity: 90.7989 cm^3
• Polarizability: 34.819176 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.09
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6